MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03179787

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(NC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C20H19N3O3S/c24-20(22-17-9-5-2-6-10-17)23-18-11-13-19(14-12-18)27(25,26)21-15-16-7-3-1-4-8-16/h1-14,21H,15H2,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7222 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.85793	SlogP: 4.0755	Reactive groups: 0

Topological Properties
Globularity: 0.0431963	Sterimol/B1: 2.80162	Sterimol/B2: 3.19023	Sterimol/B3: 4.96986
Sterimol/B4: 7.80539	Sterimol/L: 19.9918

Surface and Volume Properties
Accessible surface: 657.455	Positive charged surface: 351.822	Negative charged surface: 305.633	Volume: 349.375
Hydrophobic surface: 516.431	Hydrophilic surface: 141.024

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.